data_MJE # _chem_comp.id MJE _chem_comp.name "4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H12 Cl2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-15 _chem_comp.pdbx_modified_date 2020-02-28 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 431.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MJE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6T4W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal MJE C1 C1 C 0 1 N N N 0.451 -47.556 -10.771 -0.500 5.750 0.223 C1 MJE 1 MJE C10 C2 C 0 1 Y N N 2.005 -43.070 -18.011 4.768 -1.182 -0.059 C10 MJE 2 MJE C11 C3 C 0 1 N N N 2.931 -42.647 -19.120 6.125 -1.764 -0.063 C11 MJE 3 MJE C12 C4 C 0 1 Y N N 2.101 -44.339 -17.466 3.726 -1.844 0.596 C12 MJE 4 MJE C13 C5 C 0 1 Y N N 1.277 -44.711 -16.424 2.463 -1.297 0.604 C13 MJE 5 MJE C14 C6 C 0 1 N N N -3.636 -44.142 -13.142 -2.641 0.405 -0.074 C14 MJE 6 MJE C15 C7 C 0 1 Y N N -4.528 -43.274 -13.956 -3.049 -1.012 -0.026 C15 MJE 7 MJE C16 C8 C 0 1 Y N N -4.397 -41.896 -13.967 -3.306 -1.710 -1.210 C16 MJE 8 MJE C17 C9 C 0 1 Y N N -5.259 -41.100 -14.703 -3.687 -3.036 -1.157 C17 MJE 9 MJE C18 C10 C 0 1 Y N N -6.255 -41.697 -15.444 -3.814 -3.674 0.064 C18 MJE 10 MJE C19 C11 C 0 1 Y N N -6.414 -43.066 -15.454 -3.562 -2.991 1.240 C19 MJE 11 MJE C2 C12 C 0 1 Y N N -0.061 -46.589 -11.794 -0.276 4.262 0.149 C2 MJE 12 MJE C20 C13 C 0 1 Y N N -5.549 -43.840 -14.702 -3.175 -1.666 1.203 C20 MJE 13 MJE C3 C14 C 0 1 Y N N -1.284 -46.007 -11.851 -1.240 3.353 0.091 C3 MJE 14 MJE C4 C15 C 0 1 Y N N -1.403 -45.176 -12.996 -0.813 2.022 0.027 C4 MJE 15 MJE C5 C16 C 0 1 Y N N -0.272 -45.137 -13.773 0.557 1.892 0.035 C5 MJE 16 MJE C6 C17 C 0 1 Y N N -0.553 -44.269 -14.827 0.863 0.505 -0.032 C6 MJE 17 MJE C7 C18 C 0 1 Y N N 0.299 -43.852 -15.949 2.223 -0.083 -0.042 C7 MJE 18 MJE C8 C19 C 0 1 Y N N 0.205 -42.581 -16.495 3.263 0.578 -0.697 C8 MJE 19 MJE C9 C20 C 0 1 Y N N 1.051 -42.194 -17.513 4.527 0.033 -0.706 C9 MJE 20 MJE N1 N1 N 0 1 Y N N -1.799 -43.802 -14.707 -0.263 -0.167 -0.072 N1 MJE 21 MJE N2 N2 N 0 1 Y N N -2.330 -44.357 -13.580 -1.333 0.731 -0.046 N2 MJE 22 MJE O1 O1 O 0 1 N N N 3.505 -43.540 -19.778 7.032 -1.187 -0.628 O1 MJE 23 MJE O2 O2 O 0 1 N N N 3.101 -41.422 -19.301 6.357 -2.936 0.560 O2 MJE 24 MJE O3 O3 O 0 1 N N N -4.030 -44.689 -12.140 -3.483 1.278 -0.138 O3 MJE 25 MJE S1 S1 S 0 1 Y N N 0.972 -46.143 -13.122 1.299 3.486 0.119 S1 MJE 26 MJE CL1 CL1 CL 0 0 N N N -3.116 -41.159 -13.055 -3.146 -0.910 -2.743 CL1 MJE 27 MJE CL2 CL2 CL 0 0 N N N -5.703 -45.561 -14.720 -2.859 -0.811 2.681 CL2 MJE 28 MJE H1 H1 H 0 1 N N N 1.475 -47.859 -11.033 -0.566 6.056 1.267 H1 MJE 29 MJE H2 H2 H 0 1 N N N 0.453 -47.076 -9.781 0.332 6.267 -0.255 H2 MJE 30 MJE H3 H3 H 0 1 N N N -0.199 -48.443 -10.747 -1.428 6.004 -0.289 H3 MJE 31 MJE H4 H4 H 0 1 N N N 2.823 -45.040 -17.858 3.911 -2.783 1.095 H4 MJE 32 MJE H5 H5 H 0 1 N N N 1.396 -45.685 -15.972 1.656 -1.808 1.110 H5 MJE 33 MJE H6 H6 H 0 1 N N N -5.152 -40.025 -14.696 -3.886 -3.576 -2.071 H6 MJE 34 MJE H7 H7 H 0 1 N N N -6.923 -41.081 -16.028 -4.113 -4.711 0.098 H7 MJE 35 MJE H8 H8 H 0 1 N N N -7.198 -43.525 -16.037 -3.665 -3.496 2.189 H8 MJE 36 MJE H9 H9 H 0 1 N N N -2.066 -46.156 -11.121 -2.286 3.622 0.094 H9 MJE 37 MJE H10 H10 H 0 1 N N N -0.535 -41.890 -16.121 3.077 1.517 -1.196 H10 MJE 38 MJE H11 H11 H 0 1 N N N 0.970 -41.200 -17.927 5.332 0.545 -1.212 H11 MJE 39 MJE H12 H12 H 0 1 N N N 3.724 -41.289 -20.005 7.261 -3.277 0.531 H12 MJE 40 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MJE O1 C11 DOUB N N 1 MJE O2 C11 SING N N 2 MJE C11 C10 SING N N 3 MJE C10 C9 DOUB Y N 4 MJE C10 C12 SING Y N 5 MJE C9 C8 SING Y N 6 MJE C12 C13 DOUB Y N 7 MJE C8 C7 DOUB Y N 8 MJE C13 C7 SING Y N 9 MJE C7 C6 SING N N 10 MJE C19 C18 DOUB Y N 11 MJE C19 C20 SING Y N 12 MJE C18 C17 SING Y N 13 MJE C6 N1 DOUB Y N 14 MJE C6 C5 SING Y N 15 MJE CL2 C20 SING N N 16 MJE N1 N2 SING Y N 17 MJE C17 C16 DOUB Y N 18 MJE C20 C15 DOUB Y N 19 MJE C16 C15 SING Y N 20 MJE C16 CL1 SING N N 21 MJE C15 C14 SING N N 22 MJE C5 S1 SING Y N 23 MJE C5 C4 DOUB Y N 24 MJE N2 C14 SING N N 25 MJE N2 C4 SING Y N 26 MJE C14 O3 DOUB N N 27 MJE S1 C2 SING Y N 28 MJE C4 C3 SING Y N 29 MJE C3 C2 DOUB Y N 30 MJE C2 C1 SING N N 31 MJE C1 H1 SING N N 32 MJE C1 H2 SING N N 33 MJE C1 H3 SING N N 34 MJE C12 H4 SING N N 35 MJE C13 H5 SING N N 36 MJE C17 H6 SING N N 37 MJE C18 H7 SING N N 38 MJE C19 H8 SING N N 39 MJE C3 H9 SING N N 40 MJE C8 H10 SING N N 41 MJE C9 H11 SING N N 42 MJE O2 H12 SING N N 43 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MJE InChI InChI 1.03 "InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)" MJE InChIKey InChI 1.03 LDKVVDVRWBVBGM-UHFFFAOYSA-N MJE SMILES_CANONICAL CACTVS 3.385 "Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl" MJE SMILES CACTVS 3.385 "Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl" MJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O" MJE SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O" # _pdbx_chem_comp_identifier.comp_id MJE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MJE "Create component" 2019-10-15 PDBE MJE "Initial release" 2020-03-04 RCSB ##